3-[5-(oxan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 484802
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)CC1OCCCC1
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CCC2)CC1CCCCO1
• InChI: InChI=1S/C20H32N4O2/c25-20(23-10-2-3-11-23)8-7-17-14-18-15-22(9-5-12-24(18)21-17)16-19-6-1-4-13-26-19/h14,19H,1-13,15-16H2
• InChIKey: BUZZCGBCLPNECV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(oxan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(oxan-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-(tetrahydro-2H-pyran-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2780445
• LogD (pH = 7.4): 0.45680544
• Log P: 1.0165361
• 摩尔折射率: 113.7751 cm^3
• 极化性: 39.602825 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.62
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5